Mrv1652303302019532D
47 46 0 0 1 0 999 V2000
-14.3270 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8229 11.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8229 10.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8980 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1085 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1836 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1085 9.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4691 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3940 9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7546 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3940 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0401 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6795 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3257 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9650 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6112 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2506 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8967 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1823 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5361 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4678 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7533 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8216 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0388 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1072 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3244 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3927 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6099 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6782 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9637 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1810 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2493 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4665 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5348 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3914 9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6769 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3914 8.2717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7520 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8203 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1059 9.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 7.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8203 9.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1059 7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6769 8.6842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 2 0 0 0 0
17 15 1 0 0 0 0
16 18 1 4 0 0 0
19 17 1 0 0 0 0
20 19 1 0 0 0 0
21 18 1 0 0 0 0
22 20 1 0 0 0 0
23 22 1 0 0 0 0
24 21 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 34 1 0 0 0 0
39 37 1 0 0 0 0
39 38 1 0 0 0 0
40 35 1 0 0 0 0
41 36 1 0 0 0 0
42 37 1 0 0 0 0
43 40 2 0 0 0 0
44 41 2 0 0 0 0
45 38 1 0 0 0 0
45 40 1 0 0 0 0
39 46 1 1 0 0 0
46 41 1 0 0 0 0
39 47 1 1 0 0 0
M END
> <DATABASE_ID>
CDB000943
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h14,16,39,42H,3-13,15,17-38H2,1-2H3/t39-/m0/s1
> <INCHI_KEY>
QJSPHKSKWHHHMP-KDXMTYKHSA-N
> <FORMULA>
C41H78O5
> <MOLECULAR_WEIGHT>
651.055
> <EXACT_MASS>
650.584925606
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
124
> <JCHEM_AVERAGE_POLARIZABILITY>
86.74057072250011
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(octadec-11-enoyloxy)propyl icosanoate
> <ALOGPS_LOGP>
10.52
> <JCHEM_LOGP>
14.308584115333332
> <ALOGPS_LOGS>
-7.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557
> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563
> <JCHEM_POLAR_SURFACE_AREA>
72.83
> <JCHEM_REFRACTIVITY>
196.42150000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.54e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(octadec-11-enoyloxy)propyl icosanoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000943
> <GENERIC_NAME>
DG(20:0/18:1(11Z)/0:0)
$$$$